CID 52983816

1104926-91-1

Structural Information

Molecular Formula
C7H4N2O3S
SMILES
C1=C(C2=C(S1)N=CNC2=O)C(=O)O
InChI
InChI=1S/C7H4N2O3S/c10-5-4-3(7(11)12)1-13-6(4)9-2-8-5/h1-2H,(H,11,12)(H,8,9,10)
InChIKey
OJNWNTNUJCAOSU-UHFFFAOYSA-N
Compound name
4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

195.99426 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.001536 135.1
[M+Na]+ 218.983478 147.3
[M-H]- 194.986984 136.0
[M+NH4]+ 214.028083 154.3
[M+K]+ 234.957418 143.1
[M+H-H2O]+ 178.991520 129.9
[M+HCOO]- 240.992461 151.8
[M+CH3COO]- 255.008111 174.3
[M+Na-2H]- 216.968926 139.5
[M]+ 195.99371142 138.2
[M]- 195.99480858 138.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe